USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 240 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 18 CYS SG : rot 151:sc= -0.0899 USER MOD Set 1.2: A 21 CYS SG : rot -42:sc= 1.17 USER MOD Set 1.3: A 37 CYS SG : rot -136:sc= 1.05 USER MOD Set 1.4: A 40 CYS SG : rot 88:sc= -0.773 USER MOD Set 2.1: A 19 CYS SG : rot 54:sc= 0.463 USER MOD Set 2.2: A 35 SER OG : rot 140:sc= 1.24 USER MOD Set 3.1: A 32 CYS SG : rot 101:sc= 0.0462 USER MOD Set 3.2: A 34 HIS : no HD1:sc= -1.8! X(o=-2.3!,f=-2.1) USER MOD Set 3.3: A 51 CYS SG : rot 62:sc= -0.587 USER MOD Set 3.4: A 54 CYS SG : rot 132:sc= 0.0595 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= -0.289 X(o=-0.29,f=-0.15) USER MOD Single : A 39 LYS NZ :NH3+ 142:sc= -0.86 (180deg=-2.6!) USER MOD Single : A 43 LYS NZ :NH3+ -162:sc= -0.0148 (180deg=-0.157) USER MOD ----------------------------------------------------------------- ATOM 205 N GLU A 16 -10.735 -8.707 0.786 1.00 0.00 N ATOM 206 CA GLU A 16 -9.381 -8.622 1.321 1.00 0.00 C ATOM 207 C GLU A 16 -9.331 -7.691 2.529 1.00 0.00 C ATOM 208 O GLU A 16 -10.311 -7.020 2.849 1.00 0.00 O ATOM 209 CB GLU A 16 -8.413 -8.128 0.243 1.00 0.00 C ATOM 210 CG GLU A 16 -8.251 -9.095 -0.918 1.00 0.00 C ATOM 211 CD GLU A 16 -7.687 -8.428 -2.158 1.00 0.00 C ATOM 212 OE1 GLU A 16 -8.214 -7.368 -2.554 1.00 0.00 O ATOM 213 OE2 GLU A 16 -6.716 -8.966 -2.731 1.00 0.00 O ATOM 0 HA GLU A 16 -9.081 -9.620 1.640 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.766 -7.170 -0.139 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -7.438 -7.950 0.696 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -7.593 -9.911 -0.618 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -9.219 -9.537 -1.156 1.00 0.00 H new ATOM 220 N GLU A 17 -8.182 -7.659 3.197 1.00 0.00 N ATOM 221 CA GLU A 17 -8.005 -6.813 4.371 1.00 0.00 C ATOM 222 C GLU A 17 -6.607 -6.200 4.394 1.00 0.00 C ATOM 223 O GLU A 17 -5.679 -6.719 3.774 1.00 0.00 O ATOM 224 CB GLU A 17 -8.240 -7.620 5.649 1.00 0.00 C ATOM 225 CG GLU A 17 -9.623 -8.245 5.728 1.00 0.00 C ATOM 226 CD GLU A 17 -10.661 -7.294 6.290 1.00 0.00 C ATOM 227 OE1 GLU A 17 -10.479 -6.821 7.431 1.00 0.00 O ATOM 228 OE2 GLU A 17 -11.657 -7.022 5.587 1.00 0.00 O ATOM 0 H GLU A 17 -7.361 -8.209 2.945 1.00 0.00 H new ATOM 0 HA GLU A 17 -8.736 -6.007 4.319 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -7.490 -8.408 5.714 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.095 -6.970 6.511 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -9.930 -8.565 4.733 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -9.579 -9.138 6.351 1.00 0.00 H new ATOM 235 N CYS A 18 -6.466 -5.090 5.111 1.00 0.00 N ATOM 236 CA CYS A 18 -5.184 -4.404 5.215 1.00 0.00 C ATOM 237 C CYS A 18 -4.231 -5.168 6.130 1.00 0.00 C ATOM 238 O CYS A 18 -4.655 -6.014 6.918 1.00 0.00 O ATOM 239 CB CYS A 18 -5.385 -2.982 5.743 1.00 0.00 C ATOM 240 SG CYS A 18 -3.838 -2.046 5.963 1.00 0.00 S ATOM 0 H CYS A 18 -7.225 -4.646 5.629 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.743 -4.356 4.219 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.032 -2.438 5.054 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.907 -3.031 6.699 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.073 -0.777 5.807 1.00 0.00 H new ATOM 245 N CYS A 19 -2.943 -4.863 6.019 1.00 0.00 N ATOM 246 CA CYS A 19 -1.929 -5.521 6.836 1.00 0.00 C ATOM 247 C CYS A 19 -1.555 -4.659 8.037 1.00 0.00 C ATOM 248 O CYS A 19 -1.346 -5.168 9.138 1.00 0.00 O ATOM 249 CB CYS A 19 -0.684 -5.818 5.998 1.00 0.00 C ATOM 250 SG CYS A 19 -0.891 -7.178 4.825 1.00 0.00 S ATOM 0 H CYS A 19 -2.576 -4.165 5.372 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.345 -6.460 7.202 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.405 -4.918 5.449 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.144 -6.052 6.667 1.00 0.00 H new ATOM 0 HG CYS A 19 -1.930 -6.951 4.077 1.00 0.00 H new ATOM 256 N ILE A 20 -1.470 -3.351 7.817 1.00 0.00 N ATOM 257 CA ILE A 20 -1.121 -2.419 8.881 1.00 0.00 C ATOM 258 C ILE A 20 -2.237 -2.321 9.915 1.00 0.00 C ATOM 259 O ILE A 20 -2.108 -2.819 11.033 1.00 0.00 O ATOM 260 CB ILE A 20 -0.827 -1.013 8.324 1.00 0.00 C ATOM 261 CG1 ILE A 20 0.320 -1.070 7.314 1.00 0.00 C ATOM 262 CG2 ILE A 20 -0.495 -0.053 9.457 1.00 0.00 C ATOM 263 CD1 ILE A 20 0.598 0.255 6.639 1.00 0.00 C ATOM 0 H ILE A 20 -1.638 -2.913 6.911 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.221 -2.808 9.358 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.718 -0.647 7.813 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.224 -1.406 7.822 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.086 -1.814 6.553 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.290 0.936 9.047 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.340 0.006 10.143 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.383 -0.413 9.993 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.423 0.139 5.936 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.292 0.584 6.102 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.863 0.998 7.391 1.00 0.00 H new ATOM 275 N CYS A 21 -3.335 -1.676 9.533 1.00 0.00 N ATOM 276 CA CYS A 21 -4.476 -1.513 10.425 1.00 0.00 C ATOM 277 C CYS A 21 -5.377 -2.744 10.386 1.00 0.00 C ATOM 278 O CYS A 21 -6.110 -3.020 11.335 1.00 0.00 O ATOM 279 CB CYS A 21 -5.278 -0.268 10.039 1.00 0.00 C ATOM 280 SG CYS A 21 -6.166 -0.417 8.456 1.00 0.00 S ATOM 0 H CYS A 21 -3.458 -1.258 8.611 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.098 -1.393 11.440 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.998 -0.054 10.829 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.601 0.585 9.985 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.397 -0.993 7.580 1.00 0.00 H new ATOM 285 N MET A 22 -5.316 -3.480 9.281 1.00 0.00 N ATOM 286 CA MET A 22 -6.125 -4.683 9.119 1.00 0.00 C ATOM 287 C MET A 22 -7.485 -4.518 9.791 1.00 0.00 C ATOM 288 O MET A 22 -7.949 -5.410 10.501 1.00 0.00 O ATOM 289 CB MET A 22 -5.398 -5.895 9.704 1.00 0.00 C ATOM 290 CG MET A 22 -4.995 -5.718 11.159 1.00 0.00 C ATOM 291 SD MET A 22 -4.642 -7.286 11.977 1.00 0.00 S ATOM 292 CE MET A 22 -3.540 -6.746 13.282 1.00 0.00 C ATOM 0 H MET A 22 -4.715 -3.265 8.485 1.00 0.00 H new ATOM 0 HA MET A 22 -6.283 -4.843 8.053 1.00 0.00 H new ATOM 0 HB2 MET A 22 -6.041 -6.771 9.618 1.00 0.00 H new ATOM 0 HB3 MET A 22 -4.506 -6.095 9.110 1.00 0.00 H new ATOM 0 HG2 MET A 22 -4.114 -5.078 11.213 1.00 0.00 H new ATOM 0 HG3 MET A 22 -5.795 -5.205 11.694 1.00 0.00 H new ATOM 0 HE1 MET A 22 -3.233 -7.606 13.878 1.00 0.00 H new ATOM 0 HE2 MET A 22 -2.660 -6.275 12.844 1.00 0.00 H new ATOM 0 HE3 MET A 22 -4.056 -6.028 13.920 1.00 0.00 H new ATOM 302 N ASP A 23 -8.118 -3.373 9.561 1.00 0.00 N ATOM 303 CA ASP A 23 -9.425 -3.091 10.144 1.00 0.00 C ATOM 304 C ASP A 23 -10.520 -3.171 9.085 1.00 0.00 C ATOM 305 O ASP A 23 -11.572 -3.768 9.310 1.00 0.00 O ATOM 306 CB ASP A 23 -9.429 -1.708 10.796 1.00 0.00 C ATOM 307 CG ASP A 23 -10.819 -1.107 10.871 1.00 0.00 C ATOM 308 OD1 ASP A 23 -11.349 -0.706 9.814 1.00 0.00 O ATOM 309 OD2 ASP A 23 -11.377 -1.038 11.986 1.00 0.00 O ATOM 0 H ASP A 23 -7.747 -2.625 8.975 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.626 -3.844 10.907 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -9.014 -1.782 11.801 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.778 -1.041 10.231 1.00 0.00 H new ATOM 314 N GLY A 24 -10.265 -2.565 7.930 1.00 0.00 N ATOM 315 CA GLY A 24 -11.239 -2.578 6.854 1.00 0.00 C ATOM 316 C GLY A 24 -10.884 -3.569 5.763 1.00 0.00 C ATOM 317 O GLY A 24 -10.733 -4.762 6.025 1.00 0.00 O ATOM 0 H GLY A 24 -9.401 -2.065 7.720 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -12.220 -2.825 7.259 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.314 -1.579 6.423 1.00 0.00 H new ATOM 321 N ARG A 25 -10.753 -3.075 4.536 1.00 0.00 N ATOM 322 CA ARG A 25 -10.417 -3.926 3.401 1.00 0.00 C ATOM 323 C ARG A 25 -9.109 -3.479 2.755 1.00 0.00 C ATOM 324 O ARG A 25 -8.527 -2.467 3.144 1.00 0.00 O ATOM 325 CB ARG A 25 -11.544 -3.901 2.367 1.00 0.00 C ATOM 326 CG ARG A 25 -12.869 -4.424 2.896 1.00 0.00 C ATOM 327 CD ARG A 25 -14.048 -3.775 2.189 1.00 0.00 C ATOM 328 NE ARG A 25 -14.394 -2.483 2.776 1.00 0.00 N ATOM 329 CZ ARG A 25 -15.591 -1.920 2.658 1.00 0.00 C ATOM 330 NH1 ARG A 25 -16.551 -2.531 1.979 1.00 0.00 N ATOM 331 NH2 ARG A 25 -15.830 -0.742 3.221 1.00 0.00 N ATOM 0 H ARG A 25 -10.875 -2.090 4.303 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.292 -4.945 3.767 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.681 -2.878 2.016 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -11.247 -4.497 1.504 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -12.914 -5.505 2.763 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -12.935 -4.232 3.967 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -13.809 -3.642 1.134 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -14.911 -4.439 2.239 1.00 0.00 H new ATOM 0 HE ARG A 25 -13.677 -1.986 3.305 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -16.372 -3.437 1.545 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -17.469 -2.096 1.890 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -15.094 -0.268 3.745 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -16.750 -0.310 3.130 1.00 0.00 H new ATOM 345 N ALA A 26 -8.652 -4.242 1.768 1.00 0.00 N ATOM 346 CA ALA A 26 -7.414 -3.925 1.067 1.00 0.00 C ATOM 347 C ALA A 26 -7.694 -3.167 -0.226 1.00 0.00 C ATOM 348 O ALA A 26 -8.509 -3.594 -1.043 1.00 0.00 O ATOM 349 CB ALA A 26 -6.631 -5.197 0.776 1.00 0.00 C ATOM 0 H ALA A 26 -9.121 -5.085 1.436 1.00 0.00 H new ATOM 0 HA ALA A 26 -6.815 -3.282 1.712 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.709 -4.945 0.252 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.390 -5.699 1.713 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.232 -5.860 0.154 1.00 0.00 H new ATOM 355 N ASP A 27 -7.013 -2.040 -0.404 1.00 0.00 N ATOM 356 CA ASP A 27 -7.189 -1.221 -1.598 1.00 0.00 C ATOM 357 C ASP A 27 -6.347 -1.757 -2.752 1.00 0.00 C ATOM 358 O ASP A 27 -6.789 -1.774 -3.902 1.00 0.00 O ATOM 359 CB ASP A 27 -6.811 0.232 -1.307 1.00 0.00 C ATOM 360 CG ASP A 27 -6.827 1.095 -2.553 1.00 0.00 C ATOM 361 OD1 ASP A 27 -7.556 0.749 -3.506 1.00 0.00 O ATOM 362 OD2 ASP A 27 -6.111 2.118 -2.575 1.00 0.00 O ATOM 0 H ASP A 27 -6.334 -1.673 0.263 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.239 -1.264 -1.886 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -7.504 0.645 -0.574 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.818 0.263 -0.860 1.00 0.00 H new ATOM 367 N LEU A 28 -5.132 -2.192 -2.439 1.00 0.00 N ATOM 368 CA LEU A 28 -4.227 -2.728 -3.450 1.00 0.00 C ATOM 369 C LEU A 28 -3.382 -3.862 -2.878 1.00 0.00 C ATOM 370 O LEU A 28 -3.187 -3.954 -1.666 1.00 0.00 O ATOM 371 CB LEU A 28 -3.318 -1.621 -3.987 1.00 0.00 C ATOM 372 CG LEU A 28 -2.446 -0.907 -2.953 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.207 -1.730 -2.640 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.058 0.478 -3.449 1.00 0.00 C ATOM 0 H LEU A 28 -4.750 -2.184 -1.493 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.829 -3.125 -4.268 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.666 -2.051 -4.748 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.940 -0.877 -4.484 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.023 -0.794 -2.035 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.599 -1.206 -1.903 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.505 -2.700 -2.241 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.627 -1.875 -3.551 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.438 0.972 -2.701 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.500 0.388 -4.381 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.958 1.068 -3.621 1.00 0.00 H new ATOM 386 N ILE A 29 -2.882 -4.722 -3.759 1.00 0.00 N ATOM 387 CA ILE A 29 -2.055 -5.848 -3.342 1.00 0.00 C ATOM 388 C ILE A 29 -0.665 -5.769 -3.963 1.00 0.00 C ATOM 389 O ILE A 29 -0.499 -5.285 -5.084 1.00 0.00 O ATOM 390 CB ILE A 29 -2.700 -7.193 -3.726 1.00 0.00 C ATOM 391 CG1 ILE A 29 -4.137 -7.262 -3.203 1.00 0.00 C ATOM 392 CG2 ILE A 29 -1.876 -8.350 -3.182 1.00 0.00 C ATOM 393 CD1 ILE A 29 -4.242 -7.091 -1.704 1.00 0.00 C ATOM 0 H ILE A 29 -3.035 -4.661 -4.766 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.970 -5.791 -2.257 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.725 -7.270 -4.813 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.731 -6.489 -3.691 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.571 -8.222 -3.483 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.345 -9.294 -3.462 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.870 -8.307 -3.598 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.822 -8.279 -2.096 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.288 -7.151 -1.403 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.676 -7.879 -1.207 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.838 -6.120 -1.419 1.00 0.00 H new ATOM 405 N LEU A 30 0.333 -6.248 -3.228 1.00 0.00 N ATOM 406 CA LEU A 30 1.711 -6.233 -3.707 1.00 0.00 C ATOM 407 C LEU A 30 2.194 -7.646 -4.021 1.00 0.00 C ATOM 408 O LEU A 30 1.678 -8.634 -3.499 1.00 0.00 O ATOM 409 CB LEU A 30 2.627 -5.589 -2.665 1.00 0.00 C ATOM 410 CG LEU A 30 2.614 -4.061 -2.612 1.00 0.00 C ATOM 411 CD1 LEU A 30 3.276 -3.565 -1.336 1.00 0.00 C ATOM 412 CD2 LEU A 30 3.306 -3.479 -3.836 1.00 0.00 C ATOM 0 H LEU A 30 0.214 -6.651 -2.299 1.00 0.00 H new ATOM 0 HA LEU A 30 1.744 -5.645 -4.624 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.349 -5.969 -1.682 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.649 -5.917 -2.856 1.00 0.00 H new ATOM 0 HG LEU A 30 1.577 -3.725 -2.612 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.257 -2.475 -1.316 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.737 -3.953 -0.472 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.309 -3.911 -1.304 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.287 -2.391 -3.781 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.340 -3.823 -3.867 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.787 -3.806 -4.737 1.00 0.00 H new ATOM 424 N PRO A 31 3.208 -7.745 -4.893 1.00 0.00 N ATOM 425 CA PRO A 31 3.785 -9.031 -5.293 1.00 0.00 C ATOM 426 C PRO A 31 4.562 -9.696 -4.163 1.00 0.00 C ATOM 427 O PRO A 31 5.138 -10.770 -4.338 1.00 0.00 O ATOM 428 CB PRO A 31 4.725 -8.656 -6.441 1.00 0.00 C ATOM 429 CG PRO A 31 5.083 -7.233 -6.188 1.00 0.00 C ATOM 430 CD PRO A 31 3.871 -6.608 -5.554 1.00 0.00 C ATOM 0 HA PRO A 31 3.017 -9.753 -5.571 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.611 -9.291 -6.451 1.00 0.00 H new ATOM 0 HB3 PRO A 31 4.236 -8.775 -7.408 1.00 0.00 H new ATOM 0 HG2 PRO A 31 5.949 -7.159 -5.530 1.00 0.00 H new ATOM 0 HG3 PRO A 31 5.344 -6.725 -7.117 1.00 0.00 H new ATOM 0 HD2 PRO A 31 4.146 -5.832 -4.839 1.00 0.00 H new ATOM 0 HD3 PRO A 31 3.224 -6.142 -6.297 1.00 0.00 H new ATOM 438 N CYS A 32 4.576 -9.050 -3.001 1.00 0.00 N ATOM 439 CA CYS A 32 5.283 -9.578 -1.841 1.00 0.00 C ATOM 440 C CYS A 32 4.301 -10.011 -0.756 1.00 0.00 C ATOM 441 O CYS A 32 4.670 -10.152 0.410 1.00 0.00 O ATOM 442 CB CYS A 32 6.245 -8.528 -1.283 1.00 0.00 C ATOM 443 SG CYS A 32 5.490 -6.890 -1.023 1.00 0.00 S ATOM 0 H CYS A 32 4.105 -8.160 -2.839 1.00 0.00 H new ATOM 0 HA CYS A 32 5.853 -10.451 -2.160 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.646 -8.886 -0.335 1.00 0.00 H new ATOM 0 HB3 CYS A 32 7.088 -8.423 -1.966 1.00 0.00 H new ATOM 0 HG CYS A 32 5.208 -6.737 0.237 1.00 0.00 H new ATOM 448 N ALA A 33 3.049 -10.222 -1.149 1.00 0.00 N ATOM 449 CA ALA A 33 2.014 -10.641 -0.212 1.00 0.00 C ATOM 450 C ALA A 33 1.793 -9.589 0.869 1.00 0.00 C ATOM 451 O ALA A 33 1.858 -9.886 2.062 1.00 0.00 O ATOM 452 CB ALA A 33 2.382 -11.977 0.417 1.00 0.00 C ATOM 0 H ALA A 33 2.727 -10.110 -2.110 1.00 0.00 H new ATOM 0 HA ALA A 33 1.082 -10.756 -0.766 1.00 0.00 H new ATOM 0 HB1 ALA A 33 1.601 -12.278 1.115 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.482 -12.731 -0.363 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.327 -11.880 0.951 1.00 0.00 H new ATOM 458 N HIS A 34 1.533 -8.356 0.444 1.00 0.00 N ATOM 459 CA HIS A 34 1.302 -7.259 1.377 1.00 0.00 C ATOM 460 C HIS A 34 0.249 -6.297 0.834 1.00 0.00 C ATOM 461 O HIS A 34 0.443 -5.674 -0.210 1.00 0.00 O ATOM 462 CB HIS A 34 2.606 -6.507 1.645 1.00 0.00 C ATOM 463 CG HIS A 34 3.568 -7.266 2.506 1.00 0.00 C ATOM 464 ND1 HIS A 34 4.936 -7.109 2.426 1.00 0.00 N ATOM 465 CD2 HIS A 34 3.354 -8.192 3.471 1.00 0.00 C ATOM 466 CE1 HIS A 34 5.521 -7.905 3.303 1.00 0.00 C ATOM 467 NE2 HIS A 34 4.583 -8.573 3.950 1.00 0.00 N ATOM 0 H HIS A 34 1.477 -8.092 -0.540 1.00 0.00 H new ATOM 0 HA HIS A 34 0.935 -7.681 2.313 1.00 0.00 H new ATOM 0 HB2 HIS A 34 3.086 -6.277 0.694 1.00 0.00 H new ATOM 0 HB3 HIS A 34 2.375 -5.555 2.124 1.00 0.00 H new ATOM 0 HD2 HIS A 34 2.395 -8.562 3.802 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.585 -7.994 3.464 1.00 0.00 H new ATOM 0 HE2 HIS A 34 4.745 -9.260 4.686 1.00 0.00 H new ATOM 475 N SER A 35 -0.865 -6.181 1.549 1.00 0.00 N ATOM 476 CA SER A 35 -1.950 -5.299 1.137 1.00 0.00 C ATOM 477 C SER A 35 -1.949 -4.015 1.961 1.00 0.00 C ATOM 478 O SER A 35 -1.363 -3.958 3.042 1.00 0.00 O ATOM 479 CB SER A 35 -3.297 -6.010 1.282 1.00 0.00 C ATOM 480 OG SER A 35 -3.538 -6.375 2.630 1.00 0.00 O ATOM 0 H SER A 35 -1.040 -6.687 2.417 1.00 0.00 H new ATOM 0 HA SER A 35 -1.795 -5.039 0.090 1.00 0.00 H new ATOM 0 HB2 SER A 35 -4.096 -5.357 0.930 1.00 0.00 H new ATOM 0 HB3 SER A 35 -3.312 -6.900 0.653 1.00 0.00 H new ATOM 0 HG SER A 35 -4.480 -6.217 2.848 1.00 0.00 H new ATOM 486 N PHE A 36 -2.609 -2.985 1.441 1.00 0.00 N ATOM 487 CA PHE A 36 -2.684 -1.700 2.126 1.00 0.00 C ATOM 488 C PHE A 36 -3.964 -0.959 1.753 1.00 0.00 C ATOM 489 O PHE A 36 -4.212 -0.675 0.581 1.00 0.00 O ATOM 490 CB PHE A 36 -1.465 -0.842 1.780 1.00 0.00 C ATOM 491 CG PHE A 36 -0.158 -1.563 1.946 1.00 0.00 C ATOM 492 CD1 PHE A 36 0.233 -2.534 1.038 1.00 0.00 C ATOM 493 CD2 PHE A 36 0.680 -1.270 3.010 1.00 0.00 C ATOM 494 CE1 PHE A 36 1.435 -3.199 1.188 1.00 0.00 C ATOM 495 CE2 PHE A 36 1.884 -1.931 3.164 1.00 0.00 C ATOM 496 CZ PHE A 36 2.261 -2.897 2.253 1.00 0.00 C ATOM 0 H PHE A 36 -3.100 -3.015 0.547 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.694 -1.889 3.200 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.553 -0.499 0.749 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -1.464 0.046 2.413 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.409 -2.774 0.203 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.389 -0.517 3.727 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.728 -3.954 0.473 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.529 -1.692 3.996 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.201 -3.416 2.373 1.00 0.00 H new ATOM 506 N CYS A 37 -4.775 -0.649 2.759 1.00 0.00 N ATOM 507 CA CYS A 37 -6.031 0.059 2.540 1.00 0.00 C ATOM 508 C CYS A 37 -5.776 1.490 2.075 1.00 0.00 C ATOM 509 O CYS A 37 -4.643 1.969 2.106 1.00 0.00 O ATOM 510 CB CYS A 37 -6.866 0.068 3.822 1.00 0.00 C ATOM 511 SG CYS A 37 -6.115 1.007 5.191 1.00 0.00 S ATOM 0 H CYS A 37 -4.585 -0.877 3.735 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.582 -0.464 1.759 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.847 0.489 3.601 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -7.026 -0.960 4.146 1.00 0.00 H new ATOM 0 HG CYS A 37 -6.231 0.332 6.296 1.00 0.00 H new ATOM 516 N GLN A 38 -6.837 2.165 1.645 1.00 0.00 N ATOM 517 CA GLN A 38 -6.727 3.540 1.174 1.00 0.00 C ATOM 518 C GLN A 38 -6.211 4.455 2.280 1.00 0.00 C ATOM 519 O GLN A 38 -5.334 5.289 2.052 1.00 0.00 O ATOM 520 CB GLN A 38 -8.083 4.040 0.673 1.00 0.00 C ATOM 521 CG GLN A 38 -8.042 5.452 0.112 1.00 0.00 C ATOM 522 CD GLN A 38 -7.160 5.567 -1.116 1.00 0.00 C ATOM 523 OE1 GLN A 38 -7.647 5.564 -2.246 1.00 0.00 O ATOM 524 NE2 GLN A 38 -5.854 5.668 -0.899 1.00 0.00 N ATOM 0 H GLN A 38 -7.782 1.782 1.613 1.00 0.00 H new ATOM 0 HA GLN A 38 -6.014 3.559 0.350 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -8.448 3.362 -0.098 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -8.800 4.005 1.494 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -9.054 5.768 -0.141 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.679 6.134 0.881 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -5.494 5.666 0.055 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -5.211 5.747 -1.687 1.00 0.00 H new ATOM 533 N LYS A 39 -6.761 4.294 3.478 1.00 0.00 N ATOM 534 CA LYS A 39 -6.357 5.104 4.621 1.00 0.00 C ATOM 535 C LYS A 39 -4.841 5.091 4.789 1.00 0.00 C ATOM 536 O LYS A 39 -4.172 6.099 4.560 1.00 0.00 O ATOM 537 CB LYS A 39 -7.026 4.591 5.899 1.00 0.00 C ATOM 538 CG LYS A 39 -8.436 5.118 6.100 1.00 0.00 C ATOM 539 CD LYS A 39 -8.431 6.577 6.521 1.00 0.00 C ATOM 540 CE LYS A 39 -8.209 6.725 8.019 1.00 0.00 C ATOM 541 NZ LYS A 39 -6.767 6.625 8.378 1.00 0.00 N ATOM 0 H LYS A 39 -7.489 3.609 3.683 1.00 0.00 H new ATOM 0 HA LYS A 39 -6.676 6.130 4.437 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -7.054 3.502 5.872 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -6.416 4.873 6.757 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -9.002 5.007 5.175 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -8.944 4.521 6.858 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -7.648 7.110 5.982 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -9.379 7.039 6.245 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -8.600 7.687 8.351 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -8.769 5.954 8.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -6.551 7.300 9.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -6.556 5.659 8.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -6.186 6.845 7.544 1.00 0.00 H new ATOM 555 N CYS A 40 -4.304 3.942 5.187 1.00 0.00 N ATOM 556 CA CYS A 40 -2.867 3.797 5.384 1.00 0.00 C ATOM 557 C CYS A 40 -2.093 4.425 4.228 1.00 0.00 C ATOM 558 O CYS A 40 -1.314 5.358 4.424 1.00 0.00 O ATOM 559 CB CYS A 40 -2.496 2.319 5.517 1.00 0.00 C ATOM 560 SG CYS A 40 -3.018 1.560 7.089 1.00 0.00 S ATOM 0 H CYS A 40 -4.843 3.098 5.379 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.597 4.317 6.303 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.946 1.767 4.692 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.415 2.216 5.417 1.00 0.00 H new ATOM 0 HG CYS A 40 -4.231 1.107 6.971 1.00 0.00 H new ATOM 565 N ILE A 41 -2.314 3.906 3.025 1.00 0.00 N ATOM 566 CA ILE A 41 -1.639 4.416 1.838 1.00 0.00 C ATOM 567 C ILE A 41 -1.663 5.941 1.805 1.00 0.00 C ATOM 568 O ILE A 41 -0.618 6.586 1.723 1.00 0.00 O ATOM 569 CB ILE A 41 -2.283 3.875 0.548 1.00 0.00 C ATOM 570 CG1 ILE A 41 -2.210 2.347 0.518 1.00 0.00 C ATOM 571 CG2 ILE A 41 -1.599 4.468 -0.674 1.00 0.00 C ATOM 572 CD1 ILE A 41 -3.138 1.718 -0.499 1.00 0.00 C ATOM 0 H ILE A 41 -2.955 3.133 2.847 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.606 4.072 1.890 1.00 0.00 H new ATOM 0 HB ILE A 41 -3.332 4.170 0.531 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.186 2.044 0.300 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.453 1.960 1.508 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -2.065 4.076 -1.578 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.698 5.553 -0.656 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -0.542 4.200 -0.665 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.034 0.634 -0.465 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.168 1.991 -0.269 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.882 2.076 -1.496 1.00 0.00 H new ATOM 584 N ASP A 42 -2.862 6.509 1.871 1.00 0.00 N ATOM 585 CA ASP A 42 -3.023 7.959 1.851 1.00 0.00 C ATOM 586 C ASP A 42 -2.041 8.627 2.808 1.00 0.00 C ATOM 587 O ASP A 42 -1.224 9.453 2.400 1.00 0.00 O ATOM 588 CB ASP A 42 -4.457 8.339 2.223 1.00 0.00 C ATOM 589 CG ASP A 42 -4.584 9.796 2.623 1.00 0.00 C ATOM 590 OD1 ASP A 42 -4.385 10.669 1.754 1.00 0.00 O ATOM 591 OD2 ASP A 42 -4.880 10.062 3.807 1.00 0.00 O ATOM 0 H ASP A 42 -3.736 5.988 1.939 1.00 0.00 H new ATOM 0 HA ASP A 42 -2.813 8.310 0.841 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -5.114 8.139 1.377 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -4.795 7.709 3.045 1.00 0.00 H new ATOM 596 N LYS A 43 -2.128 8.266 4.084 1.00 0.00 N ATOM 597 CA LYS A 43 -1.248 8.830 5.101 1.00 0.00 C ATOM 598 C LYS A 43 0.215 8.681 4.698 1.00 0.00 C ATOM 599 O LYS A 43 0.994 9.631 4.789 1.00 0.00 O ATOM 600 CB LYS A 43 -1.489 8.147 6.449 1.00 0.00 C ATOM 601 CG LYS A 43 -2.558 8.822 7.290 1.00 0.00 C ATOM 602 CD LYS A 43 -2.823 8.055 8.575 1.00 0.00 C ATOM 603 CE LYS A 43 -3.406 8.957 9.653 1.00 0.00 C ATOM 604 NZ LYS A 43 -2.388 9.897 10.199 1.00 0.00 N ATOM 0 H LYS A 43 -2.799 7.585 4.439 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.475 9.892 5.193 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.776 7.110 6.275 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.555 8.129 7.010 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.246 9.838 7.530 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -3.480 8.899 6.714 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -3.512 7.234 8.375 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -1.894 7.612 8.933 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -4.240 9.524 9.240 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -3.806 8.345 10.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -2.716 10.272 11.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -1.488 9.394 10.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -2.248 10.683 9.532 1.00 0.00 H new ATOM 744 N CYS A 51 7.732 -0.993 -0.852 1.00 0.00 N ATOM 745 CA CYS A 51 6.897 -1.516 0.223 1.00 0.00 C ATOM 746 C CYS A 51 7.533 -1.250 1.584 1.00 0.00 C ATOM 747 O CYS A 51 8.705 -1.544 1.819 1.00 0.00 O ATOM 748 CB CYS A 51 6.673 -3.018 0.037 1.00 0.00 C ATOM 749 SG CYS A 51 5.520 -3.752 1.242 1.00 0.00 S ATOM 0 HA CYS A 51 5.935 -1.004 0.185 1.00 0.00 H new ATOM 0 HB2 CYS A 51 6.293 -3.196 -0.969 1.00 0.00 H new ATOM 0 HB3 CYS A 51 7.633 -3.530 0.110 1.00 0.00 H new ATOM 0 HG CYS A 51 4.349 -3.202 1.113 1.00 0.00 H new ATOM 754 N PRO A 52 6.741 -0.680 2.505 1.00 0.00 N ATOM 755 CA PRO A 52 7.204 -0.362 3.859 1.00 0.00 C ATOM 756 C PRO A 52 7.444 -1.612 4.698 1.00 0.00 C ATOM 757 O PRO A 52 8.507 -1.772 5.300 1.00 0.00 O ATOM 758 CB PRO A 52 6.053 0.461 4.443 1.00 0.00 C ATOM 759 CG PRO A 52 4.850 0.024 3.681 1.00 0.00 C ATOM 760 CD PRO A 52 5.333 -0.302 2.295 1.00 0.00 C ATOM 0 HA PRO A 52 8.160 0.162 3.850 1.00 0.00 H new ATOM 0 HB2 PRO A 52 5.935 0.274 5.510 1.00 0.00 H new ATOM 0 HB3 PRO A 52 6.230 1.530 4.324 1.00 0.00 H new ATOM 0 HG2 PRO A 52 4.387 -0.846 4.148 1.00 0.00 H new ATOM 0 HG3 PRO A 52 4.096 0.811 3.656 1.00 0.00 H new ATOM 0 HD2 PRO A 52 4.760 -1.116 1.851 1.00 0.00 H new ATOM 0 HD3 PRO A 52 5.242 0.554 1.626 1.00 0.00 H new ATOM 768 N ILE A 53 6.452 -2.495 4.734 1.00 0.00 N ATOM 769 CA ILE A 53 6.557 -3.731 5.498 1.00 0.00 C ATOM 770 C ILE A 53 7.851 -4.470 5.173 1.00 0.00 C ATOM 771 O ILE A 53 8.429 -5.140 6.030 1.00 0.00 O ATOM 772 CB ILE A 53 5.364 -4.666 5.225 1.00 0.00 C ATOM 773 CG1 ILE A 53 4.046 -3.938 5.497 1.00 0.00 C ATOM 774 CG2 ILE A 53 5.468 -5.921 6.077 1.00 0.00 C ATOM 775 CD1 ILE A 53 3.880 -3.507 6.937 1.00 0.00 C ATOM 0 H ILE A 53 5.566 -2.377 4.243 1.00 0.00 H new ATOM 0 HA ILE A 53 6.555 -3.451 6.551 1.00 0.00 H new ATOM 0 HB ILE A 53 5.385 -4.961 4.176 1.00 0.00 H new ATOM 0 HG12 ILE A 53 3.986 -3.060 4.854 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.217 -4.590 5.224 1.00 0.00 H new ATOM 0 HG21 ILE A 53 4.617 -6.571 5.872 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.393 -6.447 5.839 1.00 0.00 H new ATOM 0 HG23 ILE A 53 5.469 -5.646 7.132 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.924 -2.998 7.056 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.908 -4.383 7.585 1.00 0.00 H new ATOM 0 HD13 ILE A 53 4.689 -2.829 7.209 1.00 0.00 H new ATOM 787 N CYS A 54 8.303 -4.341 3.930 1.00 0.00 N ATOM 788 CA CYS A 54 9.530 -4.995 3.491 1.00 0.00 C ATOM 789 C CYS A 54 10.747 -4.122 3.786 1.00 0.00 C ATOM 790 O CYS A 54 11.704 -4.568 4.419 1.00 0.00 O ATOM 791 CB CYS A 54 9.461 -5.303 1.994 1.00 0.00 C ATOM 792 SG CYS A 54 8.243 -6.584 1.554 1.00 0.00 S ATOM 0 H CYS A 54 7.838 -3.789 3.209 1.00 0.00 H new ATOM 0 HA CYS A 54 9.632 -5.929 4.043 1.00 0.00 H new ATOM 0 HB2 CYS A 54 9.219 -4.386 1.456 1.00 0.00 H new ATOM 0 HB3 CYS A 54 10.446 -5.621 1.654 1.00 0.00 H new ATOM 0 HG CYS A 54 7.524 -6.173 0.552 1.00 0.00 H new ATOM 797 N ARG A 55 10.702 -2.877 3.323 1.00 0.00 N ATOM 798 CA ARG A 55 11.800 -1.942 3.536 1.00 0.00 C ATOM 799 C ARG A 55 12.337 -2.051 4.960 1.00 0.00 C ATOM 800 O ARG A 55 13.533 -1.875 5.199 1.00 0.00 O ATOM 801 CB ARG A 55 11.339 -0.510 3.261 1.00 0.00 C ATOM 802 CG ARG A 55 12.362 0.544 3.652 1.00 0.00 C ATOM 803 CD ARG A 55 12.092 1.868 2.953 1.00 0.00 C ATOM 804 NE ARG A 55 11.132 2.689 3.686 1.00 0.00 N ATOM 805 CZ ARG A 55 9.818 2.618 3.508 1.00 0.00 C ATOM 806 NH1 ARG A 55 9.310 1.768 2.626 1.00 0.00 N ATOM 807 NH2 ARG A 55 9.008 3.398 4.213 1.00 0.00 N ATOM 0 H ARG A 55 9.917 -2.493 2.798 1.00 0.00 H new ATOM 0 HA ARG A 55 12.602 -2.197 2.843 1.00 0.00 H new ATOM 0 HB2 ARG A 55 11.112 -0.408 2.200 1.00 0.00 H new ATOM 0 HB3 ARG A 55 10.413 -0.325 3.805 1.00 0.00 H new ATOM 0 HG2 ARG A 55 12.341 0.690 4.732 1.00 0.00 H new ATOM 0 HG3 ARG A 55 13.362 0.194 3.397 1.00 0.00 H new ATOM 0 HD2 ARG A 55 13.027 2.416 2.842 1.00 0.00 H new ATOM 0 HD3 ARG A 55 11.713 1.677 1.949 1.00 0.00 H new ATOM 0 HE ARG A 55 11.490 3.353 4.372 1.00 0.00 H new ATOM 0 HH11 ARG A 55 9.929 1.167 2.082 1.00 0.00 H new ATOM 0 HH12 ARG A 55 8.300 1.716 2.491 1.00 0.00 H new ATOM 0 HH21 ARG A 55 9.395 4.053 4.893 1.00 0.00 H new ATOM 0 HH22 ARG A 55 7.999 3.342 4.075 1.00 0.00 H new